4,4-Dimethylpiperidine

HCID 138100

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 4045-30-1
Standard SMILES: CC1(C)CCNCC1
InChIKey: IECMOFZIMWVOAS-UHFFFAOYSA-N
Molecular formula: C7H15N
Average molar mass: 113.2 g/mol
Monoisotopic mass: 113.12044948

Names & identifiers

Preferred name: 4,4-Dimethylpiperidine
IUPAC: 4,4-dimethylpiperidine
English name: 4,4-dimethylpiperidine
Molecular formula: C7H15N
Molecular weight: 113.2

Names & synonyms

4,4-DimethylpiperidineRefChem:507456810-568-94045-30-1Piperidine, 4,4-dimethyl-4,4-dimethyl-piperidineMFCD04037433NSC-1071164,4-dimethyl piperidineSCHEMBL188415SCHEMBL239429SCHEMBL5945963

Show more names

NSC 107116NISTC40453014,4-dimethylpiperidine - [D86696]4,4-Dimethylpiperidine hydrochloride4,4-dimethylpiperidine(SALTDATA: FREE)

SCHEMBL18049880SCHEMBL18049881DTXSID401934658S382NMD984,4-dimethylpiperidine, AldrichCPRAC8379AKOS004120672AB17027

Database identifiers

CAS: 4045-30-1
PubChem CID: 138100
DTXSID: DTXSID40193465
UNII: 8S382NMD98
EC Number: 810-568-9
Nikkaji: J313.897F

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 68

Experimental & physicochemical properties

Kovats Retention Index882

Physicochemical properties

Boiling point: 145 · 145-146℃
Density: 0.803 · 0.803±0.06 g/cm3 (20 ºC 760 Torr)
refractive index: 1.4489 · 1.4489 (589.3 nm 25℃)
Flash point: 24.9 · 24.9±16.5℃
storage temp.: 2 · 2-8°C, protect from light
form: liquid
pka: 10.71 · 10.71±0.10(Predicted)
color: Colourless
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P305+P351+P338-P310
RIDADR: 2735 · UN2735
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (50%)；Skin Corr. 1B (100%)；STOT SE 3 (50%)

Safety data

ridadr: UN2735
hs_code: 2933399990
Signal word: Danger
Symbol(GHS): GHS05
hazard_class: IRRITANT
Hazard statements: H314
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Applications

Uses4,4-dimethylpiperidine (cas# 4045-30-1) is a useful reactant for the preparation of oral quinoline-based ALDH1A1 inhibitors as potential antitumor agents.